(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one

C19H18N2O2 — CID 28863050

IUPAC(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)/C(=C\c2ccccc2)Oc2ccc(N)cc21
InChIInChI=1S/C19H18N2O2/c1-13(2)12-21-16-11-15(20)8-9-17(16)23-18(19(21)22)10-14-6-4-3-5-7-14/h3-11H,1,12,20H2,2H3/b18-10+
InChIKeyNGVFISYXDWIHBA-VCHYOVAHSA-N
MW306.37 g/mol
LogP3.61
Rot. Bonds3

About (2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one

(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one (PubChem CID 28863050) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
PubChem CID28863050
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)/C(=C\c2ccccc2)Oc2ccc(N)cc21
InChIInChI=1S/C19H18N2O2/c1-13(2)12-21-16-11-15(20)8-9-17(16)23-18(19(21)22)10-14-6-4-3-5-7-14/h3-11H,1,12,20H2,2H3/b18-10+
InChIKeyNGVFISYXDWIHBA-VCHYOVAHSA-N
XLogP3.61
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863470
(2E)-6-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28863092
(2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862350
(2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 28863078
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048
2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28862926
2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28863005
2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28864101
2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28864098
(2E)-7-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28862928
(2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one
CID 28863056
2-[(2E)-6-amino-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28864438

Frequently Asked Questions

What is the IUPAC name of (2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one (CID 28863050) is (2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one is C=C(C)CN1C(=O)/C(=C\c2ccccc2)Oc2ccc(N)cc21.
What is the InChIKey of (2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The InChIKey is NGVFISYXDWIHBA-VCHYOVAHSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-13(2)12-21-16-11-15(20)8-9-17(16)23-18(19(21)22)10-14-6-4-3-5-7-14/h3-11H,1,12,20H2,2H3/b18-10+.
What are the key properties of (2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one has a molecular weight of 306.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28863050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).